# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.615000702440739*${_u_distance}
variable latticeconst_converted equal 3.615000702440739*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500070244074
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000488043 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6609139663    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*1*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6609139663*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6609139663 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.42838
  ghost atom cutoff = 6.42838
  binsize = 3.21419, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.42838
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13920.461   -13920.461   -14071.994   -14071.994       293.15       293.15    47241.661    47241.661    3426.1252    3426.1252 
    1000   -13757.388   -13757.388    -13915.38    -13915.38    305.64585    305.64585    48095.963    48095.963   -418.79786   -418.79786 
Loop time of 15.4488 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.593 ns/day, 4.291 hours/ns, 64.730 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.036     | 15.036     | 15.036     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080813   | 0.080813   | 0.080813   |   0.0 |  0.52
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.27143    | 0.27143    | 0.27143    |   0.0 |  1.76
Other   |            | 0.06001    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13757.388   -13757.388    -13915.38    -13915.38    305.64585    305.64585    48095.963    48095.963   -418.79786   -418.79786 
    2000   -13772.567   -13772.567   -13915.602   -13915.602     276.7102     276.7102    48040.778    48040.778    1260.3581    1260.3581 
Loop time of 15.6594 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.517 ns/day, 4.350 hours/ns, 63.859 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.042     | 15.042     | 15.042     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13519    | 0.13519    | 0.13519    |   0.0 |  0.86
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.44136    | 0.44136    | 0.44136    |   0.0 |  2.82
Other   |            | 0.04106    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340876 ave 340876 max 340876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340876
Ave neighs/atom = 85.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13772.567   -13772.567   -13915.602   -13915.602     276.7102     276.7102    48040.778    48040.778    1260.3581    1260.3581 
    3000   -13764.786   -13764.786   -13911.452   -13911.452    283.73664    283.73664    48083.279    48083.279    68.953183    68.953183 
Loop time of 14.9142 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.793 ns/day, 4.143 hours/ns, 67.050 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.476     | 14.476     | 14.476     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039567   | 0.039567   | 0.039567   |   0.0 |  0.27
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3585     | 0.3585     | 0.3585     |   0.0 |  2.40
Other   |            | 0.0399     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341110 ave 341110 max 341110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341110
Ave neighs/atom = 85.2775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13764.786   -13764.786   -13911.452   -13911.452    283.73664    283.73664    48083.279    48083.279    68.953183    68.953183 
    4000   -13770.613   -13770.613   -13920.664   -13920.664    290.28516    290.28516    48030.242    48030.242    1230.0595    1230.0595 
Loop time of 14.7104 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.873 ns/day, 4.086 hours/ns, 67.979 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.303     | 14.303     | 14.303     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098974   | 0.098974   | 0.098974   |   0.0 |  0.67
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26885    | 0.26885    | 0.26885    |   0.0 |  1.83
Other   |            | 0.03991    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340870 ave 340870 max 340870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340870
Ave neighs/atom = 85.2175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13770.613   -13770.613   -13920.664   -13920.664    290.28516    290.28516    48030.242    48030.242    1230.0595    1230.0595 
    5000   -13763.458   -13763.458   -13922.216   -13922.216    307.12688    307.12688    48039.961    48039.961    1237.1055    1237.1055 
Loop time of 14.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.948 ns/day, 4.035 hours/ns, 68.847 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.068     | 14.068     | 14.068     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059523   | 0.059523   | 0.059523   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33815    | 0.33815    | 0.33815    |   0.0 |  2.33
Other   |            | 0.05969    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341226 ave 341226 max 341226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341226
Ave neighs/atom = 85.3065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 298.36246780572, Press = 228.613208564687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13763.458   -13763.458   -13922.216   -13922.216    307.12688    307.12688    48039.961    48039.961    1237.1055    1237.1055 
    6000   -13769.619   -13769.619   -13925.558   -13925.558    301.67402    301.67402    48065.453    48065.453   -306.34463   -306.34463 
Loop time of 14.2795 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.051 ns/day, 3.967 hours/ns, 70.030 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.817     | 13.817     | 13.817     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05953    | 0.05953    | 0.05953    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38386    | 0.38386    | 0.38386    |   0.0 |  2.69
Other   |            | 0.01959    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340978 ave 340978 max 340978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340978
Ave neighs/atom = 85.2445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.041586450936, Press = 12.5847453118337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13769.619   -13769.619   -13925.558   -13925.558    301.67402    301.67402    48065.453    48065.453   -306.34463   -306.34463 
    7000   -13763.893   -13763.893   -13915.259   -13915.259    292.82862    292.82862    48087.753    48087.753   -122.49452   -122.49452 
Loop time of 14.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.046 ns/day, 3.970 hours/ns, 69.974 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.617     | 13.617     | 13.617     |   0.0 | 95.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11909    | 0.11909    | 0.11909    |   0.0 |  0.83
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49473    | 0.49473    | 0.49473    |   0.0 |  3.46
Other   |            | 0.05964    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341044 ave 341044 max 341044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341044
Ave neighs/atom = 85.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.316852409787, Press = -6.60759004465255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13763.893   -13763.893   -13915.259   -13915.259    292.82862    292.82862    48087.753    48087.753   -122.49452   -122.49452 
    8000    -13769.77    -13769.77   -13918.513   -13918.513    287.75237    287.75237    48047.015    48047.015    943.69035    943.69035 
Loop time of 14.6497 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.898 ns/day, 4.069 hours/ns, 68.261 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.108     | 14.108     | 14.108     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08925    | 0.08925    | 0.08925    |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41283    | 0.41283    | 0.41283    |   0.0 |  2.82
Other   |            | 0.03973    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340904 ave 340904 max 340904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340904
Ave neighs/atom = 85.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.899843941701, Press = 0.707778441818518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13769.77    -13769.77   -13918.513   -13918.513    287.75237    287.75237    48047.015    48047.015    943.69035    943.69035 
    9000   -13767.117   -13767.117   -13922.381   -13922.381    300.36967    300.36967    48050.304    48050.304    713.37021    713.37021 
Loop time of 14.8254 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.828 ns/day, 4.118 hours/ns, 67.452 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.271     | 14.271     | 14.271     |   0.0 | 96.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099403   | 0.099403   | 0.099403   |   0.0 |  0.67
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37512    | 0.37512    | 0.37512    |   0.0 |  2.53
Other   |            | 0.07972    |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341044 ave 341044 max 341044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341044
Ave neighs/atom = 85.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.851224517178, Press = 11.0267815408913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13767.117   -13767.117   -13922.381   -13922.381    300.36967    300.36967    48050.304    48050.304    713.37021    713.37021 
   10000   -13768.512   -13768.512    -13918.18    -13918.18    289.54364    289.54364    48060.192    48060.192     547.2269     547.2269 
Loop time of 15.0531 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.740 ns/day, 4.181 hours/ns, 66.431 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.434     | 14.434     | 14.434     |   0.0 | 95.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080073   | 0.080073   | 0.080073   |   0.0 |  0.53
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.46878    | 0.46878    | 0.46878    |   0.0 |  3.11
Other   |            | 0.06979    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341024 ave 341024 max 341024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341024
Ave neighs/atom = 85.256
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.534363322266, Press = 8.7056978963022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13768.512   -13768.512    -13918.18    -13918.18    289.54364    289.54364    48060.192    48060.192     547.2269     547.2269 
   11000   -13770.003   -13770.003   -13920.237   -13920.237    290.63712    290.63712    48066.165    48066.165    83.471762    83.471762 
Loop time of 13.8052 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.259 ns/day, 3.835 hours/ns, 72.437 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.459     | 13.459     | 13.459     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040104   | 0.040104   | 0.040104   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28587    | 0.28587    | 0.28587    |   0.0 |  2.07
Other   |            | 0.01988    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340958 ave 340958 max 340958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340958
Ave neighs/atom = 85.2395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.713511808582, Press = 2.78457412638829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13770.003   -13770.003   -13920.237   -13920.237    290.63712    290.63712    48066.165    48066.165    83.471762    83.471762 
   12000   -13767.829   -13767.829   -13918.398   -13918.398     291.2859     291.2859    48076.139    48076.139    116.43382    116.43382 
Loop time of 14.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.161 ns/day, 3.896 hours/ns, 71.306 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.542     | 13.542     | 13.542     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13942    | 0.13942    | 0.13942    |   0.0 |  0.99
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32314    | 0.32314    | 0.32314    |   0.0 |  2.30
Other   |            | 0.01958    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341104 ave 341104 max 341104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341104
Ave neighs/atom = 85.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.00971067458, Press = -1.99142208443387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13767.829   -13767.829   -13918.398   -13918.398     291.2859     291.2859    48076.139    48076.139    116.43382    116.43382 
   13000   -13765.001   -13765.001   -13915.776   -13915.776    291.68604    291.68604    48103.251    48103.251   -774.78507   -774.78507 
Loop time of 13.3898 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.453 ns/day, 3.719 hours/ns, 74.684 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.908     | 12.908     | 12.908     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098899   | 0.098899   | 0.098899   |   0.0 |  0.74
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34294    | 0.34294    | 0.34294    |   0.0 |  2.56
Other   |            | 0.03964    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340992 ave 340992 max 340992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340992
Ave neighs/atom = 85.248
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212103091485, Press = -3.06027621039322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13765.001   -13765.001   -13915.776   -13915.776    291.68604    291.68604    48103.251    48103.251   -774.78507   -774.78507 
   14000   -13768.609   -13768.609    -13916.82    -13916.82     286.7245     286.7245    48038.765    48038.765    1449.5148    1449.5148 
Loop time of 13.2567 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.517 ns/day, 3.682 hours/ns, 75.434 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.753     | 12.753     | 12.753     |   0.0 | 96.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079347   | 0.079347   | 0.079347   |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34427    | 0.34427    | 0.34427    |   0.0 |  2.60
Other   |            | 0.07991    |            |       |  0.60

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340796 ave 340796 max 340796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340796
Ave neighs/atom = 85.199
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.150956514943, Press = -2.18510623599875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13768.609   -13768.609    -13916.82    -13916.82     286.7245     286.7245    48038.765    48038.765    1449.5148    1449.5148 
   15000    -13767.39    -13767.39   -13921.716   -13921.716    298.55396    298.55396    48012.279    48012.279    1929.4993    1929.4993 
Loop time of 13.1882 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.551 ns/day, 3.663 hours/ns, 75.825 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.665     | 12.665     | 12.665     |   0.0 | 96.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099201   | 0.099201   | 0.099201   |   0.0 |  0.75
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36374    | 0.36374    | 0.36374    |   0.0 |  2.76
Other   |            | 0.05983    |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341040 ave 341040 max 341040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341040
Ave neighs/atom = 85.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.207946736323, Press = -0.826485261823871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13767.39    -13767.39   -13921.716   -13921.716    298.55396    298.55396    48012.279    48012.279    1929.4993    1929.4993 
   16000   -13762.153   -13762.153   -13920.333   -13920.333    306.01038    306.01038    48045.938    48045.938    984.70595    984.70595 
Loop time of 13.1569 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.567 ns/day, 3.655 hours/ns, 76.006 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.817     | 12.817     | 12.817     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038747   | 0.038747   | 0.038747   |   0.0 |  0.29
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.28154    | 0.28154    | 0.28154    |   0.0 |  2.14
Other   |            | 0.0195     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341162 ave 341162 max 341162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341162
Ave neighs/atom = 85.2905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48075.7156855415

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0